(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H25N3O3 — CID 72915356

IUPAC(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H25N3O3/c1-4-5-20-8-15-9-21(12-18(15,11-20)17(23)24)10-16-6-14(13(2)22)7-19(16)3/h4,6-7,15H,1,5,8-12H2,2-3H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyJPKARKRKPRMGAT-CRAIPNDOSA-N
MW331.42 g/mol
LogP1.23
Rot. Bonds6

About (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72915356) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72915356
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H25N3O3/c1-4-5-20-8-15-9-21(12-18(15,11-20)17(23)24)10-16-6-14(13(2)22)7-19(16)3/h4,6-7,15H,1,5,8-12H2,2-3H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyJPKARKRKPRMGAT-CRAIPNDOSA-N
XLogP1.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72915356) is (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@H]2CN(Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JPKARKRKPRMGAT-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-5-20-8-15-9-21(12-18(15,11-20)17(23)24)10-16-6-14(13(2)22)7-19(16)3/h4,6-7,15H,1,5,8-12H2,2-3H3,(H,23,24)/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72915356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).